Molecule card · MolClass #17117
1943539
1943539: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17117
- InChIKey
- OILZMLRZVHTDSU-SOFGYWHQSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(o1)c2cccc(c2Cl)Cl)c3cccs3
- Standard InChI
- InChI=1S/C17H10Cl2O2S/c18-13-4-1-3-12(17(13)19)15-9-7-11(21-15)6-8-14(20)16-5-2-10-22-16/h1-10H/b8-6+
- Stored Murcko scaffold
- o1c(C=C[CH]c2sccc2)ccc1-c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.76
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1943539